FMO DATABASE

FMODB ID: 539MZ

Calculation Name: 5RS7-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4h-pyrrolo[3,2-d]pyrimidin-4-one

ligand 3-letter code: W4Y

PDB ID: 5RS7

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-1785996.101399
FMO2-HF: Nuclear repulsion	1719613.856068
FMO2-HF: Total energy	-66382.245331
FMO2-MP2: Total energy	-66575.819388

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.651	0.821	-0.01	-1.1	-1.362	0.005

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	VAL	0	0.042	0.017	3.722	-0.609	1.863	-0.010	-1.100	-1.362	0.005
4	B	4	ASN	0	-0.005	-0.010	6.031	-0.590	-0.590	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.008	0.007	7.987	-0.139	-0.139	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.023	-0.010	10.065	0.065	0.065	0.000	0.000	0.000	0.000
7	B	7	SER	0	0.031	0.007	13.882	-0.046	-0.046	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.018	0.006	15.777	0.050	0.050	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.080	-0.059	16.608	0.030	0.030	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.018	0.021	20.885	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.858	0.927	23.744	0.191	0.191	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.038	-0.007	24.955	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.035	-0.008	26.582	0.001	0.001	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.871	-0.949	25.450	-0.163	-0.163	0.000	0.000	0.000	0.000
15	B	15	ASN	0	-0.036	-0.013	22.494	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.018	0.021	22.342	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.002	0.002	20.716	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.010	0.008	22.763	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	LYS	1	0.843	0.901	17.814	0.087	0.087	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.043	-0.012	22.854	0.012	0.012	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.006	-0.013	19.982	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.810	-0.888	21.039	0.094	0.094	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.034	0.003	18.752	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	VAL	0	0.019	0.017	17.459	0.026	0.026	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.813	-0.896	16.174	0.188	0.188	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.775	-0.856	15.136	-0.073	-0.073	0.000	0.000	0.000	0.000
27	B	27	ALA	0	-0.002	0.000	13.410	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	28	LYS	1	0.840	0.907	11.449	-0.144	-0.144	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.781	0.887	10.419	0.138	0.138	0.000	0.000	0.000	0.000
30	B	30	VAL	0	-0.081	-0.037	9.575	-0.072	-0.072	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.980	1.008	5.191	-0.445	-0.445	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.019	0.025	8.006	0.143	0.143	0.000	0.000	0.000	0.000
33	B	33	THR	0	0.012	0.000	10.258	0.238	0.238	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.012	-0.013	10.972	0.031	0.031	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.008	0.006	14.656	-0.049	-0.049	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.006	-0.002	16.654	0.011	0.011	0.000	0.000	0.000	0.000
37	B	37	ASN	0	0.003	-0.030	20.424	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	38	ALA	0	-0.016	0.016	22.841	-0.009	-0.009	0.000	0.000	0.000	0.000
39	B	39	ALA	0	0.035	0.034	26.100	0.000	0.000	0.000	0.000	0.000	0.000
40	B	40	ASN	0	0.019	-0.004	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.023	0.007	30.550	0.008	0.008	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.040	0.016	32.486	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.034	-0.005	26.434	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.855	0.933	28.978	-0.100	-0.100	0.000	0.000	0.000	0.000
45	B	45	HIS	0	0.006	0.004	25.652	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	46	GLY	0	0.033	0.025	28.414	0.003	0.003	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.022	0.000	30.325	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLY	0	0.007	0.000	29.007	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	VAL	0	0.062	0.025	23.053	0.008	0.008	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.011	0.019	24.173	0.015	0.015	0.000	0.000	0.000	0.000
51	B	51	GLY	0	-0.008	0.011	24.995	0.014	0.014	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.035	-0.028	23.520	0.010	0.010	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.015	0.000	18.778	0.016	0.016	0.000	0.000	0.000	0.000
54	B	54	ASN	0	0.065	0.020	20.758	0.037	0.037	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.931	0.972	22.775	-0.107	-0.107	0.000	0.000	0.000	0.000
56	B	56	ALA	0	0.011	0.020	18.473	0.008	0.008	0.000	0.000	0.000	0.000
57	B	57	THR	0	-0.042	-0.015	17.851	0.026	0.026	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.027	-0.018	19.682	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.012	-0.006	22.775	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	60	ALA	0	0.050	0.037	20.400	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	MET	0	0.035	0.037	19.710	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	GLN	0	-0.042	-0.035	22.398	-0.015	-0.015	0.000	0.000	0.000	0.000
63	B	63	VAL	0	-0.003	0.007	25.356	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.724	-0.843	20.522	0.280	0.280	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.027	-0.023	24.721	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.819	-0.891	26.548	0.109	0.109	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.913	-0.943	27.348	0.148	0.148	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.054	0.012	26.049	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	69	ILE	0	-0.039	-0.019	28.319	-0.011	-0.011	0.000	0.000	0.000	0.000
70	B	70	ALA	0	-0.029	-0.001	31.651	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.042	-0.009	30.162	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.085	-0.054	28.652	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	73	GLY	0	-0.026	-0.002	32.422	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	74	PRO	0	-0.054	-0.030	32.637	0.006	0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.028	-0.014	27.702	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	76	LYS	1	1.002	0.994	32.232	-0.049	-0.049	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.024	0.001	32.672	0.004	0.004	0.000	0.000	0.000	0.000
78	B	78	GLY	0	0.002	0.011	32.097	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.002	0.020	30.052	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.044	-0.051	24.829	0.006	0.006	0.000	0.000	0.000	0.000
81	B	81	CYS	0	-0.013	0.025	24.733	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.013	0.012	18.265	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.009	0.006	20.036	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.049	0.024	16.362	0.055	0.055	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.012	0.016	14.497	-0.054	-0.054	0.000	0.000	0.000	0.000
86	B	86	HIS	0	-0.040	-0.030	14.779	0.019	0.019	0.000	0.000	0.000	0.000
87	B	87	ASN	0	-0.038	-0.029	12.534	0.093	0.093	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.024	-0.005	12.630	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	89	ALA	0	0.030	0.017	10.959	-0.027	-0.027	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.919	0.993	9.576	-0.741	-0.741	0.000	0.000	0.000	0.000
91	B	91	HIS	0	0.013	-0.006	11.430	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	92	CYS	0	-0.025	-0.011	15.084	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.030	0.003	18.067	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	94	HIS	0	0.049	0.007	20.613	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	95	VAL	0	0.005	-0.002	23.788	-0.007	-0.007	0.000	0.000	0.000	0.000
96	B	96	VAL	0	-0.028	0.013	26.366	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	GLY	0	0.034	0.018	30.066	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	98	PRO	0	0.002	0.014	31.747	0.005	0.005	0.000	0.000	0.000	0.000
99	B	99	ASN	0	-0.002	0.003	34.687	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	100	VAL	0	0.084	0.041	36.532	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	ASN	0	-0.045	-0.019	37.467	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.766	0.879	36.337	-0.049	-0.049	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.006	0.011	41.120	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.820	-0.864	36.883	0.044	0.044	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.820	-0.913	40.595	0.011	0.011	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.033	0.001	36.562	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	-0.025	-0.013	37.422	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.020	0.003	35.768	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	LEU	0	-0.034	-0.018	31.479	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	LYS	1	0.875	0.929	31.892	0.017	0.017	0.000	0.000	0.000	0.000
111	B	111	SER	0	0.026	0.014	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.027	0.009	29.794	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.022	-0.014	26.359	0.007	0.007	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.876	-0.918	26.635	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.023	-0.004	25.005	0.005	0.005	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.027	-0.011	22.301	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	ASN	0	-0.044	-0.019	21.683	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	118	GLN	0	-0.026	0.012	22.176	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	119	HIS	0	-0.004	-0.004	17.249	0.029	0.029	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.834	-0.898	15.599	-0.123	-0.123	0.000	0.000	0.000	0.000
121	B	121	VAL	0	-0.014	-0.010	12.807	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LEU	0	-0.011	0.027	15.246	0.070	0.070	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.008	0.013	14.807	-0.042	-0.042	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.005	-0.009	17.170	0.034	0.034	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.002	0.017	20.776	-0.017	-0.017	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.010	0.005	23.919	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	LEU	0	0.016	0.017	25.917	0.008	0.008	0.000	0.000	0.000	0.000
128	B	128	SER	0	0.007	-0.027	28.823	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.020	0.028	30.054	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	GLY	0	0.034	0.015	31.783	0.007	0.007	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.001	-0.004	31.411	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	PHE	0	-0.070	-0.025	30.736	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.025	0.011	34.606	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	ALA	0	-0.019	-0.001	34.820	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	135	ASP	-1	-0.813	-0.912	35.884	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.032	-0.023	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	ILE	0	0.008	-0.005	32.730	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	HIS	0	0.060	0.033	34.666	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.022	-0.027	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	140	LEU	0	-0.024	-0.012	28.394	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.819	0.876	30.885	0.035	0.035	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.027	0.018	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	CYS	0	-0.011	0.008	26.524	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.011	0.002	28.448	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	ASP	-1	-0.764	-0.833	29.660	-0.045	-0.045	0.000	0.000	0.000	0.000
146	B	146	THR	0	-0.112	-0.061	29.222	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	VAL	0	-0.059	-0.020	23.479	0.002	0.002	0.000	0.000	0.000	0.000
148	B	148	ARG	1	0.919	0.969	25.461	0.032	0.032	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.013	0.019	19.919	-0.019	-0.019	0.000	0.000	0.000	0.000
150	B	150	ASN	0	-0.045	-0.014	17.578	-0.009	-0.009	0.000	0.000	0.000	0.000
151	B	151	VAL	0	0.038	0.017	18.445	0.022	0.022	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.020	-0.010	16.634	-0.028	-0.028	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.024	0.001	19.513	0.031	0.031	0.000	0.000	0.000	0.000
154	B	154	ALA	0	-0.002	-0.002	19.950	-0.016	-0.016	0.000	0.000	0.000	0.000
155	B	155	VAL	0	-0.027	-0.017	22.038	0.013	0.013	0.000	0.000	0.000	0.000
156	B	156	PHE	0	0.022	0.012	24.651	-0.009	-0.009	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.788	-0.891	26.179	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	LYS	1	0.866	0.914	29.019	0.039	0.039	0.000	0.000	0.000	0.000
159	B	159	ASN	0	-0.009	-0.026	30.104	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.006	0.005	30.612	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.020	-0.019	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.763	-0.856	29.929	-0.047	-0.047	0.000	0.000	0.000	0.000
163	B	163	LYS	1	0.945	1.011	32.757	0.010	0.010	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.032	0.006	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.032	0.003	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.065	-0.040	31.859	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	167	SER	0	-0.020	-0.027	35.417	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	PHE	0	-0.012	0.004	31.317	0.002	0.002	0.000	0.000	0.000	0.000
169	B	169	LEU	-1	-0.911	-0.931	34.175	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	212	HOH	0	-0.067	-0.047	11.868	0.041	0.041	0.000	0.000	0.000	0.000
171	B	219	HOH	0	-0.005	-0.012	33.783	0.001	0.001	0.000	0.000	0.000	0.000
172	B	224	HOH	0	-0.039	-0.031	38.873	0.001	0.001	0.000	0.000	0.000	0.000
173	B	228	HOH	0	-0.043	-0.033	27.714	0.000	0.000	0.000	0.000	0.000	0.000
174	B	233	HOH	0	-0.033	-0.029	11.549	-0.025	-0.025	0.000	0.000	0.000	0.000
175	B	244	HOH	0	-0.035	-0.029	31.147	0.002	0.002	0.000	0.000	0.000	0.000
176	B	249	HOH	0	-0.050	-0.051	33.977	0.002	0.002	0.000	0.000	0.000	0.000
177	B	251	HOH	0	-0.019	-0.021	22.844	0.004	0.004	0.000	0.000	0.000	0.000
178	B	252	HOH	0	-0.011	-0.013	28.521	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	255	HOH	0	0.016	0.004	24.104	0.006	0.006	0.000	0.000	0.000	0.000
180	B	256	HOH	0	-0.025	-0.034	13.815	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	257	HOH	0	-0.010	-0.034	19.491	-0.014	-0.014	0.000	0.000	0.000	0.000
182	B	264	HOH	0	-0.041	-0.030	34.907	0.001	0.001	0.000	0.000	0.000	0.000
183	B	270	HOH	0	-0.022	-0.008	27.526	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	271	HOH	0	0.023	0.001	29.596	-0.002	-0.002	0.000	0.000	0.000	0.000
185	B	273	HOH	0	-0.024	-0.023	28.457	0.001	0.001	0.000	0.000	0.000	0.000
186	B	274	HOH	0	-0.031	-0.030	23.114	0.006	0.006	0.000	0.000	0.000	0.000
187	B	276	HOH	0	-0.033	-0.030	22.917	0.001	0.001	0.000	0.000	0.000	0.000
188	B	279	HOH	0	0.001	-0.003	22.215	0.003	0.003	0.000	0.000	0.000	0.000
189	B	281	HOH	0	-0.068	-0.051	29.128	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	282	HOH	0	-0.086	-0.062	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	285	HOH	0	0.022	0.014	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	286	HOH	0	-0.019	-0.032	12.575	0.033	0.033	0.000	0.000	0.000	0.000
193	B	299	HOH	0	-0.016	-0.010	15.407	0.013	0.013	0.000	0.000	0.000	0.000
194	B	304	HOH	0	0.009	-0.014	28.006	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	307	HOH	0	-0.040	-0.031	34.100	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	311	HOH	0	0.002	0.003	31.736	0.003	0.003	0.000	0.000	0.000	0.000
197	B	314	HOH	0	-0.019	-0.002	29.578	0.003	0.003	0.000	0.000	0.000	0.000
198	B	317	HOH	0	0.000	-0.014	34.783	0.002	0.002	0.000	0.000	0.000	0.000
199	B	321	HOH	0	0.000	-0.017	15.846	0.019	0.019	0.000	0.000	0.000	0.000
200	B	322	HOH	0	0.035	0.024	33.776	0.002	0.002	0.000	0.000	0.000	0.000
201	B	328	HOH	0	0.015	0.005	28.415	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	331	HOH	0	0.017	0.007	30.143	0.002	0.002	0.000	0.000	0.000	0.000
203	B	338	HOH	0	0.006	-0.004	30.639	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	339	HOH	0	0.028	0.018	31.866	0.001	0.001	0.000	0.000	0.000	0.000
205	B	349	HOH	0	-0.016	-0.027	28.706	0.000	0.000	0.000	0.000	0.000	0.000
206	B	356	HOH	0	-0.029	-0.020	28.946	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )